2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C128H135Cl2F3N32O2 — CID 159260649

About 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159260649) has the molecular formula C128H135Cl2F3N32O2 and a molecular weight of 2281.61 g/mol. Its IUPAC name is 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159260649
• Molecular Formula: C128H135Cl2F3N32O2
• Molecular Weight: 2281.61 g/mol
• Exact Mass: 2279.08
• IUPAC Name: 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H]1CCOCC1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC#N)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCCN4CCCC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
• InChI: InChI=1S/C35H39ClN8.C34H37FN8O.C30H27ClN8.C29H32F2N8O/c1-3-25-23-38-35-29(33(25)40-31(4-2)26-12-6-5-7-13-26)20-28(21-30(35)36)39-34(27-14-10-15-37-22-27)32-24-44(42-41-32)19-11-18-43-16-8-9-17-43;1-5-21-17-37-30-22(16-36)14-24(15-26(30)31(21)40-28-10-13-44-19-33(28,3)4)39-32(25-8-9-29(35)38-20(25)2)27-18-43(42-41-27)34(11-12-34)23-6-7-23;1-3-20-18-34-30-24(28(20)36-26(4-2)21-9-6-5-7-10-21)15-23(16-25(30)31)35-29(22-11-8-13-33-17-22)27-19-39(14-12-32)38-37-27;1-7-18-13-33-25-19(12-32)10-20(11-21(25)24(18)34-15-28(4,5)6)36-26(23-16(2)40-17(3)35-23)22-14-39(38-37-22)29(8-9-29)27(30)31/h1,5-7,10,12-15,20-24,31,34,39,41-42H,4,8-9,11,16-19H2,2H3,(H,38,40);1,8-9,14-15,17-18,23,28,32,39,41-42H,6-7,10-13,19H2,2-4H3,(H,37,40);1,5-11,13,15-19,26,29,35,37-38H,4,14H2,2H3,(H,34,36);1,10-11,13-14,26-27,36-38H,8-9,15H2,2-6H3,(H,33,34)/t31-,34+;28-,32+;26-,29+;26-/m1111/s1
• InChIKey: KWLREUSFFDIYEF-PLBPFLTGSA-N
• XLogP: 22.99
• TPSA: 405.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.61
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159260649) is 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H]1CCOCC1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC#N)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCCN4CCCC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.

What is the InChIKey of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is KWLREUSFFDIYEF-PLBPFLTGSA-N. The full InChI is InChI=1S/C35H39ClN8.C34H37FN8O.C30H27ClN8.C29H32F2N8O/c1-3-25-23-38-35-29(33(25)40-31(4-2)26-12-6-5-7-13-26)20-28(21-30(35)36)39-34(27-14-10-15-37-22-27)32-24-44(42-41-32)19-11-18-43-16-8-9-17-43;1-5-21-17-37-30-22(16-36)14-24(15-26(30)31(21)40-28-10-13-44-19-33(28,3)4)39-32(25-8-9-29(35)38-20(25)2)27-18-43(42-41-27)34(11-12-34)23-6-7-23;1-3-20-18-34-30-24(28(20)36-26(4-2)21-9-6-5-7-10-21)15-23(16-25(30)31)35-29(22-11-8-13-33-17-22)27-19-39(14-12-32)38-37-27;1-7-18-13-33-25-19(12-32)10-20(11-21(25)24(18)34-15-28(4,5)6)36-26(23-16(2)40-17(3)35-23)22-14-39(38-37-22)29(8-9-29)27(30)31/h1,5-7,10,12-15,20-24,31,34,39,41-42H,4,8-9,11,16-19H2,2H3,(H,38,40);1,8-9,14-15,17-18,23,28,32,39,41-42H,6-7,10-13,19H2,2-4H3,(H,37,40);1,5-11,13,15-19,26,29,35,37-38H,4,14H2,2H3,(H,34,36);1,10-11,13-14,26-27,36-38H,8-9,15H2,2-6H3,(H,33,34)/t31-,34+;28-,32+;26-,29+;26-/m1111/s1.

What are the key properties of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2281.61 g/mol, XLogP of 22.99, 37 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]acetonitrile;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159260649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).